A semiclassical hybrid approach to many particle quantum dynamics

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Abstract

We analytically derive a correlated approach for a mixed semiclassical many particle dynamics, treating a fraction of the degrees of freedom by the multitrajectory semiclassical initial value method of Herman and Kluk [Chem. Phys. 91, 27 (1984)] while approximately treating the dynamics of the remaining degrees of freedom with fixed initial phase space variables, analogously to the thawed Gaussian wave packet dynamics of Heller [J. Chem. Phys. 62, 1544 (1975)]. A first application of this hybrid approach to the well studied Secrest-Johnson [J. Chem. Phys. 45, 4556 (1966)] model of atom-diatomic collisions is promising. Results close to the quantum ones for correlation functions as well as scattering probabilities could be gained with considerably reduced numerical effort as compared to the full semiclassical Herman-Kluk approach. Furthermore, the harmonic nature of the different degrees of freedom can be determined a posteriori by comparing results with and without the additional approximation. (c) 2006 American Institute of Physics.

Details

OriginalspracheEnglisch
Aufsatznummer014111
Seitenumfang9
FachzeitschriftJournal of Chemical Physics
Jahrgang125
Ausgabenummer1
PublikationsstatusVeröffentlicht - 1 Juli 2006
Peer-Review-StatusJa

Externe IDs

Scopus 33745795078
WOS 000238849500012

Schlagworte

Schlagwörter

  • INITIAL-VALUE REPRESENTATION, CLASSICAL S-MATRIX, MOLECULAR-DYNAMICS, APPROXIMATION, PROPAGATION, SIMULATIONS, OSCILLATOR, SCATTERING, SYSTEMS, ATOM